N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine

C19H25ClN2O4S3 — CID 21006707

IUPACN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)N(C)C)cc1
InChIInChI=1S/C19H25ClN2O4S3/c1-13-4-6-14(7-5-13)16(22(2)3)10-21-15-11-28(23,24)12-17(15)29(25,26)19-9-8-18(20)27-19/h4-9,15-17,21H,10-12H2,1-3H3/t15-,16?,17-/m0/s1
InChIKeyGUPVSDUGWFMIJH-QRFGZVGRSA-N
MW477.07 g/mol
LogP2.54
Rot. Bonds7

About N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine

N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine (PubChem CID 21006707) has the molecular formula C19H25ClN2O4S3 and a molecular weight of 477.07 g/mol. Its IUPAC name is N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
PubChem CID21006707
Molecular FormulaC19H25ClN2O4S3
Molecular Weight477.07 g/mol
Exact Mass476.07
IUPAC NameN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
SMILESCc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)N(C)C)cc1
InChIInChI=1S/C19H25ClN2O4S3/c1-13-4-6-14(7-5-13)16(22(2)3)10-21-15-11-28(23,24)12-17(15)29(25,26)19-9-8-18(20)27-19/h4-9,15-17,21H,10-12H2,1-3H3/t15-,16?,17-/m0/s1
InChIKeyGUPVSDUGWFMIJH-QRFGZVGRSA-N
XLogP2.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 21006695
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006490
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-[4-(dimethylamino)phenyl]-N,N-dimethylethane-1,2-diamine
CID 21005993
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 21006677
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine (CID 21006707) is N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine is Cc1ccc(C(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)s2)N(C)C)cc1.
What is the InChIKey of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine?
The InChIKey is GUPVSDUGWFMIJH-QRFGZVGRSA-N. The full InChI is InChI=1S/C19H25ClN2O4S3/c1-13-4-6-14(7-5-13)16(22(2)3)10-21-15-11-28(23,24)12-17(15)29(25,26)19-9-8-18(20)27-19/h4-9,15-17,21H,10-12H2,1-3H3/t15-,16?,17-/m0/s1.
What are the key properties of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine?
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine has a molecular weight of 477.07 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 21006707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).